Title :
First-principle electronic properties of ZrO2 and HfO2 crystals under external electric field
Author :
Egami, S. ; Nakamura, K. ; Tachibana, A.
Author_Institution :
Dept. of Eng. Phys. & Mech., Kyoto Univ., Japan
Abstract :
We have calculated the dielectric properties of ZrO/sub 2/ and HfO/sub 2/ crystals based on the regional density functional theory using first-principle calculations which enables us to calculate the finite temperature electronic structures under external electric fields and electronic currents. The dielectric constant of ZrO/sub 2/ and HfO/sub 2/ crystals can be estimated by using the wave functions under the condition of no external electric field using perturbation theory. Properties of ZrO/sub 2/ and HfO/sub 2/ as excellent dielectric materials can be demonstrated in terms of this first-principles approach.
Keywords :
ab initio calculations; band structure; density functional theory; dielectric materials; exchange interactions (electron); ground states; hafnium compounds; permittivity; perturbation theory; zirconium compounds; HfO/sub 2/; ZrO/sub 2/; dielectric constant; dielectric properties; external electric field; finite temperature electronic structures; first-principle electronic properties; perturbation theory; regional density functional theory; Crystalline materials; Crystals; Density functional theory; Dielectric materials; Electrons; Hafnium oxide; High K dielectric materials; Quantum mechanics; Silicon; Zirconium;
Conference_Titel :
Gate Insulator, 2001. IWGI 2001. Extended Abstracts of International Workshop on
Conference_Location :
Tokyo, Japan
Print_ISBN :
4-89114-021-6
DOI :
10.1109/IWGI.2001.967592
